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	hartrees
Energy at 0K	-664.319830
Energy at 298.15K	-664.330234
HF Energy	-664.319830
Nuclear repulsion energy	352.832694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3042	1.06
2	A	3198	3031	0.79
3	A	3190	3023	4.19
4	A	3172	3007	6.46
5	A	3161	2996	6.43
6	A	3114	2952	2.50
7	A	3108	2946	1.39
8	A	3096	2934	11.86
9	A	1576	1494	11.73
10	A	1574	1492	19.40
11	A	1529	1450	24.41
12	A	1525	1445	4.57
13	A	1513	1434	7.84
14	A	1480	1402	12.29
15	A	1441	1366	43.78
16	A	1417	1343	181.67
17	A	1356	1286	18.43
18	A	1313	1244	9.08
19	A	1193	1130	143.76
20	A	1115	1057	1.14
21	A	1102	1045	15.44
22	A	1030	976	28.19
23	A	1021	967	3.50
24	A	1003	950	16.18
25	A	840	797	69.68
26	A	758	718	44.84
27	A	680	644	17.88
28	A	521	494	20.88
29	A	454	430	25.10
30	A	417	396	11.97
31	A	329	311	1.64
32	A	304	288	1.49
33	A	249	236	3.15
34	A	231	219	0.90
35	A	199	189	0.32
36	A	93	88	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.248	0.128	0.056
H2	2.200	-0.132	1.116
H3	3.196	-0.230	-0.355
H4	2.230	1.219	-0.039
C5	1.079	-0.518	-0.683
H6	1.143	-1.611	-0.639
H7	1.026	-0.229	-1.737
C8	-0.706	1.590	-0.267
H9	-0.726	1.762	-1.344
H10	-1.667	1.880	0.165
H11	0.090	2.167	0.205
S12	-0.503	-0.151	0.073
O13	-0.368	-0.317	1.520
O14	-1.528	-0.884	-0.667

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0929	1.0938	1.0945	1.5272	2.1748	2.1984	3.3114	3.6706	4.2900	2.9725	2.7654	3.0305	3.9760
H2	1.0929		1.7792	1.7774	2.1553	2.5271	3.0865	3.6498	4.2664	4.4612	3.2506	2.8975	2.6058	4.2007
H3	1.0938	1.7792		1.7696	2.1625	2.4908	2.5728	4.3067	4.5092	5.3265	3.9636	3.7250	4.0278	4.7799
H4	1.0945	1.7774	1.7696		2.1816	3.0903	2.5350	2.9684	3.2770	3.9581	2.3539	3.0596	3.3972	4.3524
C5	1.5272	2.1553	2.1625	2.1816		1.0954	1.0940	2.7932	2.9824	3.7426	2.9965	1.7913	2.6430	2.6324
H6	2.1748	2.5271	2.4908	3.0903	1.0954		1.7693	3.7151	3.9204	4.5526	4.0121	2.3127	2.9352	2.7686
H7	2.1984	3.0865	2.5728	2.5350	1.0940	1.7693		2.9099	2.6810	3.9134	3.2231	2.3709	3.5437	2.8462
C8	3.3114	3.6498	4.3067	2.9684	2.7932	3.7151	2.9099		1.0913	1.0927	1.0909	1.7851	2.6354	2.6374
H9	3.6706	4.2664	4.5092	3.2770	2.9824	3.9204	2.6810	1.0913		1.7825	1.7975	2.3914	3.5578	2.8470
H10	4.2900	4.4612	5.3265	3.9581	3.7426	4.5526	3.9134	1.0927	1.7825		1.7807	2.3421	2.8899	2.8895
H11	2.9725	3.2506	3.9636	2.3539	2.9965	4.0121	3.2231	1.0909	1.7975	1.7807		2.3965	2.8481	3.5623
S12	2.7654	2.8975	3.7250	3.0596	1.7913	2.3127	2.3709	1.7851	2.3914	2.3421	2.3965		1.4628	1.4615
O13	3.0305	2.6058	4.0278	3.3972	2.6430	2.9352	3.5437	2.6354	3.5578	2.8899	2.8481	1.4628		2.5399
O14	3.9760	4.2007	4.7799	4.3524	2.6324	2.7686	2.8462	2.6374	2.8470	2.8895	3.5623	1.4615	2.5399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.970	C1	C5	H7	112.971
C1	C5	S12	112.641	H2	C1	H3	108.907
H2	C1	H4	108.698	H2	C1	C5	109.575
H3	C1	H4	107.938	H3	C1	C5	110.092
H4	C1	C5	111.571	C5	S12	C8	102.704
C5	S12	O13	108.203	C5	S12	O14	107.616
H6	C5	H7	107.825	H6	C5	S12	103.855
H7	C5	S12	108.070	C8	S12	O13	108.061
C8	S12	O14	108.240	H9	C8	H10	109.407
H9	C8	H11	110.921	H9	C8	S12	110.135
H10	C8	H11	109.273	H10	C8	S12	106.455
H11	C8	S12	110.539	O13	S12	O14	120.581

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.651
2	H	0.255
3	H	0.236
4	H	0.216
5	C	-0.728
6	H	0.279
7	H	0.251
8	C	-0.917
9	H	0.251
10	H	0.279
11	H	0.254
12	S	1.246
13	O	-0.486
14	O	-0.485

	x	y	z	Total
	2.894	2.718	-2.023	4.456
CHELPG
AIM
ESP

	x	y	z
x	7.739	-0.150	0.093
y	-0.150	6.936	0.049
z	0.093	0.049	6.714

<r²>	189.068
(<r²>)^1/2	13.750

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)